4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide

C21H22ClN3O4S — CID 174375448

IUPAC4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide
SMILESCCCCCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H22ClN3O4S/c1-2-3-4-12-29-20-19(15-8-10-18(11-9-15)30(23,27)28)14-24-25(21(20)26)17-7-5-6-16(22)13-17/h5-11,13-14H,2-4,12H2,1H3,(H2,23,27,28)
InChIKeyLFNQNLZZGGFXGW-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.77
Rot. Bonds8

About 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide

4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide (PubChem CID 174375448) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide
PubChem CID174375448
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide
SMILESCCCCCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H22ClN3O4S/c1-2-3-4-12-29-20-19(15-8-10-18(11-9-15)30(23,27)28)14-24-25(21(20)26)17-7-5-6-16(22)13-17/h5-11,13-14H,2-4,12H2,1H3,(H2,23,27,28)
InChIKeyLFNQNLZZGGFXGW-UHFFFAOYSA-N
XLogP3.77
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide (CID 174375448) is 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide is CCCCCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide?
The InChIKey is LFNQNLZZGGFXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-2-3-4-12-29-20-19(15-8-10-18(11-9-15)30(23,27)28)14-24-25(21(20)26)17-7-5-6-16(22)13-17/h5-11,13-14H,2-4,12H2,1H3,(H2,23,27,28).
What are the key properties of 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide?
4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide has a molecular weight of 447.94 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide is sourced from PubChem (CID 174375448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).